{1-[4-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 830639
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(n[nH]c1c1ccc(C(N(C)C)C)cc1)C1CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)c1[nH]nc(n1)C1CCCC1)C)C
• InChI: InChI=1S/C17H24N4/c1-12(21(2)3)13-8-10-15(11-9-13)17-18-16(19-20-17)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,18,19,20)
• InChIKey: LLIRQLJXMZRWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[4-(5-cyclopentyl-2H-1,2,4-triazol-3-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[4-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 8.176308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85204345
• LogD (pH = 7.4): 2.4661477
• Log P: 3.0824552
• 摩尔折射率: 98.2082 cm^3
• 极化性: 33.836052 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4